bis(iridium);bis(5-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-4H-pyridin-4-ide);4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine;bis(propan-2-ol);trifluoromethanesulfonate

C43H41F12Ir2N6O5S-3 — CID 160539285

IUPACbis(iridium);bis(5-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-4H-pyridin-4-ide);4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine;bis(propan-2-ol);trifluoromethanesulfonate
SMILESCC(C)O.CC(C)O.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2)c1.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2)c1.Cc1ccnc(-c2ccc(C(F)(F)F)nc2)c1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir]
InChIInChI=1S/C12H9F3N2.2C12H8F3N2.2C3H8O.CHF3O3S.2Ir/c3*1-8-4-5-16-10(6-8)9-2-3-11(17-7-9)12(13,14)15;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h2-7H,1H3;2*3-7H,1H3;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;/p-1
InChIKeyPKHBBDSVJKKUGT-UHFFFAOYSA-M
MW1366.31 g/mol
LogP10.83
Rot. Bonds3

About bis(iridium);bis(5-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-4H-pyridin-4-ide);4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine;bis(propan-2-ol);trifluoromethanesulfonate

bis(iridium);bis(5-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-4H-pyridin-4-ide);4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine;bis(propan-2-ol);trifluoromethanesulfonate (PubChem CID 160539285) has the molecular formula C43H41F12Ir2N6O5S-3 and a molecular weight of 1366.31 g/mol. Its IUPAC name is bis(iridium);bis(5-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-4H-pyridin-4-ide);4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine;bis(propan-2-ol);trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(iridium);bis(5-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-4H-pyridin-4-ide);4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine;bis(propan-2-ol);trifluoromethanesulfonate
PubChem CID160539285
Molecular FormulaC43H41F12Ir2N6O5S-3
Molecular Weight1366.31 g/mol
Exact Mass1367.19
IUPAC Namebis(iridium);bis(5-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-4H-pyridin-4-ide);4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine;bis(propan-2-ol);trifluoromethanesulfonate
SMILESCC(C)O.CC(C)O.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2)c1.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2)c1.Cc1ccnc(-c2ccc(C(F)(F)F)nc2)c1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir]
InChIInChI=1S/C12H9F3N2.2C12H8F3N2.2C3H8O.CHF3O3S.2Ir/c3*1-8-4-5-16-10(6-8)9-2-3-11(17-7-9)12(13,14)15;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h2-7H,1H3;2*3-7H,1H3;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;/p-1
InChIKeyPKHBBDSVJKKUGT-UHFFFAOYSA-M
XLogP10.83
TPSA175.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001366.31
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[Co(bpy(PYCF3)2)(MeCN)(OTf)](OTf)
CID 139042186
[Cu(bpy2py))2OTf*2CH3CN
CID 139042424
[Zn(bpy2py)OTf)OTf*CH3CN
CID 139042425
[Co(bpy2pyCF3)OTf)OTf*5CH3CN
CID 139042426
Acetonitrile;antimony(3+);bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);tris(trifluoromethanesulfonate)
CID 139046316
Bis(4,4'-di-tert-butyl-2,2'-bipyridine-kappa^2^N,N')silver(I) trifluoromethanesulfonate
CID 139072979
dicopper;bis(propan-2-ol);bis(1-pyridin-2-yl-N-[(1R,2R)-2-(pyridin-2-ylmethylideneamino)cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)
CID 139156441
dicopper;methanol;bis(1-(3-methyl-2-pyridinyl)-N-[(1R,2R)-2-[(3-methyl-2-pyridinyl)methylideneamino]cyclohexyl]methanimine);tetrakis(trifluoromethanesulfonate)
CID 139156444
mu-aqua-mu-hydroxo-mu-propionato-kappa2-O1,O2-bis(5,5'-dimethyl-2,2'-bipyridyl)dicopper(II) trifluoromethanesulfonate
CID 139197163
5,15-Bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);ZINC
CID 139202285
Dicopper;7,22-bis(pyridin-2-ylmethyl)-3,7,11,18,22,26-hexazatricyclo[26.2.2.213,16]tetratriaconta-1(31),2,11,13,15,17,26,28(32),29,33-decaene;ethoxyethane;bis(trifluoromethanesulfonate)
CID 168336823
iron(2+);N-[(4-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanimine;1-(4-methyl-2-pyridinyl)-N-(pyridin-2-ylmethyl)methanimine;bis(trifluoromethanesulfonate)
CID 168338477

Frequently Asked Questions

What is the IUPAC name of bis(iridium);bis(5-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-4H-pyridin-4-ide);4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine;bis(propan-2-ol);trifluoromethanesulfonate?
The IUPAC name of bis(iridium);bis(5-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-4H-pyridin-4-ide);4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine;bis(propan-2-ol);trifluoromethanesulfonate (CID 160539285) is bis(iridium);bis(5-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-4H-pyridin-4-ide);4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine;bis(propan-2-ol);trifluoromethanesulfonate.
What is the SMILES notation for bis(iridium);bis(5-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-4H-pyridin-4-ide);4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine;bis(propan-2-ol);trifluoromethanesulfonate?
The canonical SMILES for bis(iridium);bis(5-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-4H-pyridin-4-ide);4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine;bis(propan-2-ol);trifluoromethanesulfonate is CC(C)O.CC(C)O.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2)c1.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2)c1.Cc1ccnc(-c2ccc(C(F)(F)F)nc2)c1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].
What is the InChIKey of bis(iridium);bis(5-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-4H-pyridin-4-ide);4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine;bis(propan-2-ol);trifluoromethanesulfonate?
The InChIKey is PKHBBDSVJKKUGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9F3N2.2C12H8F3N2.2C3H8O.CHF3O3S.2Ir/c3*1-8-4-5-16-10(6-8)9-2-3-11(17-7-9)12(13,14)15;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h2-7H,1H3;2*3-7H,1H3;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;/p-1.
What are the key properties of bis(iridium);bis(5-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-4H-pyridin-4-ide);4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine;bis(propan-2-ol);trifluoromethanesulfonate?
bis(iridium);bis(5-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-4H-pyridin-4-ide);4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine;bis(propan-2-ol);trifluoromethanesulfonate has a molecular weight of 1366.31 g/mol, XLogP of 10.83, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium);bis(5-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-4H-pyridin-4-ide);4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine;bis(propan-2-ol);trifluoromethanesulfonate is sourced from PubChem (CID 160539285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).